Update pyproject.toml

Merge pull request #145 from jcwang587/dev

bump dependency version

add size parameter for minima searching

Merge pull request #122 from jcwang587/dev

add test case for neb

add neb function

Merge pull request #117 from jcwang587/dev

Dev

Merge pull request #92 from jcwang587/dev

fix xml2xyz function

Merge pull request #85 from jcwang587/dev

Add reweight function

update xdc2xtc test

update test